CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180581 (96387)

Formula C₂₇H₂₇N₃O₅S

MW 505.59

InChIKey XZEKBYKKJYHZAZ-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 5.7079

PSA 114.88

MR 139.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.77237

PM7_Total_Energy_ev -5892.39791

PM7_Electronic_Energy_ev -53629.57318

PM7_Dipole_Debye 10.83842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 497.24

PM7_COSMO_Volue_cubic_ang 583.61

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.410136903980034

OPENEYE_Name 4-[(5-acetamido-1-methyl-indol-3-yl)methyl]-3-methoxy-~{N}-(o-tolylsulfonyl)benzamide

SMILES c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)C)C

Canonical_SMILES COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)C)C)C(=O)NS(=O)(=O)c1ccccc1C

InChI 1/C27H27N3O5S/c1-17-7-5-6-8-26(17)36(33,34)29-27(32)20-10-9-19(25(14-20)35-4)13-21-16-30(3)24-12-11-22(15-23(21)24)28-18(2)31/h5-12,14-16H,13H2,1-4H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H27N3O5S/c1-17-7-5-6-8-26(17)36(33,34)29-27(32)20-10-9-19(25(14-20)35-4)13-21-16-30(3)24-12-11-22(15-23(21)24)28-18(2)31/h5-12,14-16H,13H2,1-4H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:23,24,25,26,1,2,4,8,5,3,7,6,27,10,9,11,15,22,14,13,16,18,12,17,19,20,21,29,30,28,32,31,33,34,35,36/E:(33,34)/F:m/E:m/CRV:36.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s2;;;;s9;s3d10;s5;d4;d11s12;s6d12;s7d9;s10d14;d8s15;s13;;s15;s22;;;s14s16;s11s17s25;s18s22;s21;d21;d22;;;s19s26;s20s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;0,1.0058,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;;2.6369,-2.9596,0;5.8583,-7.1717,0;4.2529,-5.0686,0;-.8639,-1.5013,0;8.0103,-6.08,0;-1.7292,-2.0025,0;3.0028,2.268,0;.9912,-3.4996,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;5.232,-5.2723,0;3.587,-5.8147,0;.0029,-2,0;4.5954,-6.5351,0;6.4948,-5.9088,0;1.6582,-2.7545,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;-.4337,1.2545,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.2987,-.2519,0;5.5649,-4.8992,0;

Duplicates ChEBI180581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180581.sdf

Formula	C₂₇H₂₇N₃O₅S
MW	505.59
InChIKey	XZEKBYKKJYHZAZ-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	5.7079
PSA	114.88
MR	139.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.77237
PM7_Total_Energy_ev	-5892.39791
PM7_Electronic_Energy_ev	-53629.57318
PM7_Dipole_Debye	10.83842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	497.24
PM7_COSMO_Volue_cubic_ang	583.61
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.410136903980034
OPENEYE_Name	4-[(5-acetamido-1-methyl-indol-3-yl)methyl]-3-methoxy-~{N}-(o-tolylsulfonyl)benzamide
SMILES	c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)C)C
Canonical_SMILES	COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)C)C)C(=O)NS(=O)(=O)c1ccccc1C
InChI	1/C27H27N3O5S/c1-17-7-5-6-8-26(17)36(33,34)29-27(32)20-10-9-19(25(14-20)35-4)13-21-16-30(3)24-12-11-22(15-23(21)24)28-18(2)31/h5-12,14-16H,13H2,1-4H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H27N3O5S/c1-17-7-5-6-8-26(17)36(33,34)29-27(32)20-10-9-19(25(14-20)35-4)13-21-16-30(3)24-12-11-22(15-23(21)24)28-18(2)31/h5-12,14-16H,13H2,1-4H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:23,24,25,26,1,2,4,8,5,3,7,6,27,10,9,11,15,22,14,13,16,18,12,17,19,20,21,29,30,28,32,31,33,34,35,36/E:(33,34)/F:m/E:m/CRV:36.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s2;;;;s9;s3d10;s5;d4;d11s12;s6d12;s7d9;s10d14;d8s15;s13;;s15;s22;;;s14s16;s11s17s25;s18s22;s21;d21;d22;;;s19s26;s20s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;0,1.0058,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;;2.6369,-2.9596,0;5.8583,-7.1717,0;4.2529,-5.0686,0;-.8639,-1.5013,0;8.0103,-6.08,0;-1.7292,-2.0025,0;3.0028,2.268,0;.9912,-3.4996,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;5.232,-5.2723,0;3.587,-5.8147,0;.0029,-2,0;4.5954,-6.5351,0;6.4948,-5.9088,0;1.6582,-2.7545,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;-.4337,1.2545,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.2987,-.2519,0;5.5649,-4.8992,0;
Duplicates	ChEBI180581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180581.sdf